nebmake.pl making POSCAR problem

Vasp transition state theory tools

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neb_user
Posts: 6
Joined: Sat Nov 21, 2009 6:10 am

nebmake.pl making POSCAR problem

Post by neb_user »

for whatever it's worth-- if you run nebmake.pl on the files I attached, you will end up with POSCAR files where the third lattice vector has no space between its second coordinate and third coordinate (so line 5 of POSCAR looks like this: 0.0000000000000000 0.0000000000000000-23.9190000000000005 when it should look like this: 0.0000000000000000 0.0000000000000000 -23.9190000000000005). I suppose it is an issue coming from using negative numbers in the lattice vectors
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FinalState.zip
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InitialState.zip
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dano
Posts: 39
Joined: Sat Nov 05, 2005 12:04 am
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Re: nebmake.pl making POSCAR problem

Post by dano »

Thanks for bringing that to light, I just added an additional character to the print statement so it should now handle 3 characters before the decimal before running together. This should pretty robustly cover all standard box sizes and shapes.
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